1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H22N2O4S — CID 78249503

IUPAC1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-12-28-15-9-7-14(8-10-15)19-18-20(26)16-5-3-4-6-17(16)29-21(18)22(27)25(19)23-24-11-13-30-23/h2,7-11,13,16-17,19H,1,3-6,12H2
InChIKeyCMTWTSVQDOKJBV-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.21
Rot. Bonds5

About 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78249503) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78249503
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nccs2)cc1
InChIInChI=1S/C23H22N2O4S/c1-2-12-28-15-9-7-14(8-10-15)19-18-20(26)16-5-3-4-6-17(16)29-21(18)22(27)25(19)23-24-11-13-30-23/h2,7-11,13,16-17,19H,1,3-6,12H2
InChIKeyCMTWTSVQDOKJBV-UHFFFAOYSA-N
XLogP4.21
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78251876
1-(3-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78261382
1-(4-ethoxyphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74759406
7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74720933
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1-(3-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74685115
1-(4-butoxyphenyl)-2-pyridin-2-yl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78331082
1-(3,4-dimethoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78255569
1-(4-ethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73261384
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 73262046
2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(3-ethoxy-4-hydroxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78249392
7-methyl-1-(4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74482403
7-bromo-1-(2,5-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254613

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78249503) is 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nccs2)cc1.
What is the InChIKey of 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CMTWTSVQDOKJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-2-12-28-15-9-7-14(8-10-15)19-18-20(26)16-5-3-4-6-17(16)29-21(18)22(27)25(19)23-24-11-13-30-23/h2,7-11,13,16-17,19H,1,3-6,12H2.
What are the key properties of 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 422.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78249503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).